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PmTe2Se

Alexandria ALEX

Alex-ID: agm005706007 · Space group: Cmcm (#63)

Basic Information

Formula
PmTe2Se
Alex-ID
agm005706007
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
244.68
ų
Cell a
4.3003
Å
Cell b
4.2985
Å
Cell c
13.4111
Å
α angle
90.00
°
β angle
99.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTe2Se
Pm
2.00 · 25.0%
Te
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1271
eV/atom
Corrected total energy
-38.0659
eV
Raw total energy
-38.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
2.2836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_371_spg11

Decomposition

PmTe2Se

Computed at

2023-07-13 11:52:52.309301

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706007).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005706007
data_agm005706007
_cell_length_a     4.30034
_cell_length_b     4.29847
_cell_length_c     13.41108
_cell_angle_alpha  90.00000
_cell_angle_beta   99.25103
_cell_angle_gamma  90.00000
_cell_volume       244.67786
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.18043 0.25000 0.36177 1.00000
  Pm2 Pm 0.81957 0.75000 0.63823 1.00000
  Te1 Te 0.58057 0.25000 0.16238 1.00000
  Te2 Te 0.41943 0.75000 0.83762 1.00000
  Te3 Te 0.08068 0.75000 0.16245 1.00000
  Te4 Te 0.91932 0.25000 0.83755 1.00000
  Se1 Se 0.70631 0.75000 0.41319 1.00000
  Se2 Se 0.29369 0.25000 0.58681 1.00000
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